Natural Product: ENC002083

NPs Basic Information

Download MOL File
Name
Sphaeropsidin F
Molecular Formula C20H32O4
IUPAC Name*
(4R,4aR,4bR,7R,9S,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,9,10-tetrol
SMILES
C[C@@]1(CC[C@]2(C(=C1)[C@@H]([C@@H]([C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)O)O)C=C
InChI
InChI=1S/C20H32O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13-16,21-24H,1,7-10H2,2-5H3/t13-,14+,15+,16+,18+,19+,20-/m1/s1
InChIKey
MDMNBGISPKQWRE-KNEKMNIZSA-N
Synonyms
Sphaeropsidin F; CHEBI:69498; Q27137838; (4R,4aR,4bR,7R,9S,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,9,10-tetrol
CAS NA
PubChem CID 10925744
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Hydrophenanthrenes
          • Direct Parent: Hydrophenanthrenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 336.5 ALogp: 1.8
HBD: 4 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.555

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.752 MDCK Permeability: 0.00002420
Pgp-inhibitor: 0.3 Pgp-substrate: 0.337
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.747 Plasma Protein Binding (PPB): 82.22%
Volume Distribution (VD): 1.208 Fu: 25.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.222
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.69
CYP2C9-inhibitor: 0.025 CYP2C9-substrate: 0.156
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.073
CYP3A4-inhibitor: 0.419 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 2.887 Half-life (T1/2): 0.327

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.14
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.972 Maximum Recommended Daily Dose: 0.984
Skin Sensitization: 0.331 Carcinogencity: 0.686
Eye Corrosion: 0.02 Eye Irritation: 0.289
Respiratory Toxicity: 0.981
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002831 0.500 D0H2MO 0.317
ENC002830 0.494 D0L2LS 0.267
ENC002906 0.488 D0P0HT 0.262
ENC002832 0.461 D0I2SD 0.248
ENC002041 0.380 D04VIS 0.248
ENC001070 0.372 D03BLF 0.243
ENC002834 0.370 D0Q6NZ 0.240
ENC002731 0.368 D0Z1XD 0.240
ENC002087 0.363 D08PIQ 0.236
ENC002099 0.356 D0R7JT 0.236
*Note: the compound similarity was calculated by RDKIT.